N dopant induced antiferromagnetism in anatase TiO2:: First principle study

Based on first principle calculation, we have Studied the electronic and magnetic properties of anatase TiO2 with N dopant. We find that N dopant can induce a magnetic moment of about 1 mu(B) per N-dopant. The magnetic moment mainly comes from p orbital of N which Substitutes the 0 atom. We also Study the magnetic interactions between two N impurities by calculating five different N-N distance anatase structures. The result show that N impurities tend to couple antiferromagnetically. (c) 2008 Elsevier Ltd. All rights reserved.